Hello,
Recently, I've encountered an issue with the MCPB.py -s 3" step where I get the error 'ValueError: could not convert string to float: '7.425021-21.069627''
I've found this 'string' in the resp2.chg file generated by MCPB.py during this step. I was wondering if anyone had any insights into what files may be causing this issue? My guesses are that I either need to re-run the small_opt or large_mk analyses but with different charge/multiplicity values OR that I may need to re-run the antechamber command using a different '-nc' value.
Please let me know if anyone has any insight into this issue.
Best,
Ben
-----------
******************************************************************
* Welcome to use the MCPB.py program *
* Version 7.0 *
* Author: Pengfei Li *
* Merz Research Group *
* Michigan State University *
* AND *
* Hammes-Schiffer Research Group *
* Yale University *
* AND *
* Li Research Group *
* Loyola University Chicago *
******************************************************************
The input file you are using is : rufo.in
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
The following is the input variable you have:
The variable ion_ids is : [5979]
The variable ion_info is : []
The variable ion_mol2files is : ['../FE.mol2']
The variable original_pdb is : ../RUFO_H_renum.pdb
The variable add_bonded_pairs is : []
The variable add_redcrd is : 0
The variable additional_resids is : []
The variable anglefc_avg is : 0
The variable bondfc_avg is : 0
The variable chgfix_resids is : []
The variable cut_off is : 2.8
The variable force_field is : ff19SB
The variable frcmod_files is : ['../HEM.frcmod', '../mrnylh.frcmod']
The variable gaff is : 1
The variable group_name is : rufo
The variable ion_paraset is : 12_6 (Only for the ions using the nonbonded model).
The variable large_opt is : 0
The variable lgmodel_chg is : -99
The variable lgmodel_spin is : -99
-99 means program will assign a charge automatically.
The variable naa_mol2files is : ['HEM.mol2', 'mrnylh.mol2']
The variable scale_factor is : 1.0
ATTENTION: This is the scale factor of frequency. The
force constants will be scaled by multiplying the square
of scale_factor.
The variable smmodel_chg is : -99
The variable smmodel_spin is : -99
-99 means program will assign a charge automatically.
The variable software_version is : g09
The variable sqm_opt is : 0
The variable water_model is : OPC
The variable xstru is : 0
******************************************************************
* *
*======================RESP Charge fitting=======================*
* *
******************************************************************
***Generating the 1st stage resp charge fitting input file...
***Generating the 2nd stage resp charge fitting input file...
***Doing the RESP charge fiting...
Traceback (most recent call last):
File "/home/bdratch/downloads/AmberTools22/amber22/bin/MCPB.py", line 692, in <module>
resp_fitting(stpdbf, lgpdbf, stfpf, lgfpf, mklogf, ionids, ff_choice,
File "/home/bdratch/downloads/AmberTools22/amber22/lib/python3.11/site-packages/pymsmt/mcpb/resp_fitting.py", line 469, in resp_fitting
chgs = read_resp_file('resp2.chg')
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/bdratch/downloads/AmberTools22/amber22/lib/python3.11/site-packages/pymsmt/mcpb/resp_fitting.py", line 24, in read_resp_file
chgs.append(float(i))
^^^^^^^^
ValueError: could not convert string to float: '7.425021-21.069627'
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jan 26 2025 - 09:00:02 PST
